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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2018 | /vacuum/complexes h2szncl3_newfix2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -2007.40013869; Eh | ||||
9-Nov-2018 | /vacuum/complexes heZrCl5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -2351.40577973; Eh | ||||
9-Nov-2018 | /vacuum/complexes xerush4_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -1705.71593676; Eh | ||||
9-Nov-2018 | /vacuum/complexes xeyh2o5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -435.138668884; Eh | ||||
9-Nov-2018 | /vacuum/complexes sih3-k_new | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -319.603266411; Eh | ||||
9-Nov-2018 | /vacuum/complexes xezrome3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -407.950270626; Eh | ||||
9-Nov-2018 | /vacuum/complexes sZrCl5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -2746.52717684; Eh | ||||
9-Nov-2018 | /vacuum/complexes xesnme3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -138.407977504; Eh | ||||
9-Nov-2018 | /vacuum/complexes xegacl3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -1398.34943079; Eh | ||||
9-Nov-2018 | /vacuum/complexes xealcl3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -1638.77117628; Eh |
Results 11-20 of 118 (Search time: 0.002 seconds).